5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

C18H14N2O6S — CID 3348833

IUPAC5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1cccc(C=C2SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c1O
InChIInChI=1S/C18H14N2O6S/c1-26-14-7-3-5-12(16(14)21)9-15-17(22)19(18(23)27-15)10-11-4-2-6-13(8-11)20(24)25/h2-9,21H,10H2,1H3
InChIKeyFIGGNKGHHWOLDK-UHFFFAOYSA-N
MW386.39 g/mol
LogP3.55
Rot. Bonds5

About 5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 3348833) has the molecular formula C18H14N2O6S and a molecular weight of 386.39 g/mol. Its IUPAC name is 5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID3348833
Molecular FormulaC18H14N2O6S
Molecular Weight386.39 g/mol
Exact Mass386.06
IUPAC Name5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1cccc(C=C2SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c1O
InChIInChI=1S/C18H14N2O6S/c1-26-14-7-3-5-12(16(14)21)9-15-17(22)19(18(23)27-15)10-11-4-2-6-13(8-11)20(24)25/h2-9,21H,10H2,1H3
InChIKeyFIGGNKGHHWOLDK-UHFFFAOYSA-N
XLogP3.55
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[2-methoxy-6-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 126252382
(5Z)-5-[(2-fluorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1324462
(5E)-3-[(4-chlorophenyl)methyl]-5-[[2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126245014
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126106633
(5E)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124641118
5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3922976
5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4066563
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1499469
5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1317509
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 177382554
3-benzyl-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2904640
(5E)-3-benzyl-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1232045

Frequently Asked Questions

What is the IUPAC name of 5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 3348833) is 5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is COc1cccc(C=C2SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c1O.
What is the InChIKey of 5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is FIGGNKGHHWOLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O6S/c1-26-14-7-3-5-12(16(14)21)9-15-17(22)19(18(23)27-15)10-11-4-2-6-13(8-11)20(24)25/h2-9,21H,10H2,1H3.
What are the key properties of 5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 386.39 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3348833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).